Gaussian 09 GINC-KIMIK2063 CBGUSER 000288614 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:24,22,20,21,18,19,17,23,15,13,14,16,10,12,11,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;;s2s9;s7s10;s9s12;s1;s10s11;s14;s10;s16;s16;s18;s19;s20s21;s8s17;s2;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4854.inp" -scrdir="/scratch/" chk=000288614.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 8 9 9 10 10 10 11 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 9 14 11 24 7 7 8 8 12 23 11 13 12 15 17 15 13 25 16 26 27 28 18 19 23 29 20 30 21 31 22 32 22 33 34 35 36 37 38 1.375 1.4703 1.3579 1.4568 1.2202 1.2221 1.2189 1.2191 1.4744 1.4765 1.4367 1.3852 1.4037 1.4026 1.4759 1.4012 1.4128 1.0957 1.5023 1.1046 1.1047 1.0935 1.4027 1.4028 1.3385 1.1062 1.3975 1.0894 1.3975 1.0895 1.3988 1.0895 1.3988 1.0895 1.0895 1.0954 1.0967 1.0957 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 11 3 3 4 5 5 6 1 1 11 12 12 15 2 2 9 7 7 10 9 9 12 1 1 1 16 16 26 10 10 11 14 14 18 10 10 23 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 8 8 17 2 2 2 36 36 37 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 24 4 12 12 6 23 23 11 13 13 15 17 17 9 15 15 10 13 13 12 25 25 16 26 27 26 27 27 11 28 28 18 19 19 23 29 29 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 17 35 35 36 37 38 37 38 38 117.7961 118.9779 124.6345 117.7135 117.6518 125.3742 116.2417 118.378 114.6573 125.6368 119.7057 119.0821 121.7425 119.166 127.284 113.1718 119.544 121.4374 117.5125 121.0492 119.8795 121.8621 118.2583 102.6454 108.5513 108.4978 113.2676 113.1606 110.2671 120.7382 120.6402 118.6203 120.0343 119.9867 119.9788 122.3525 115.9236 121.7236 119.8722 120.2251 119.9026 119.8801 120.1803 119.9395 120.1345 119.8792 119.9862 120.127 119.885 119.988 120.0046 119.9973 119.9981 121.3295 113.5468 125.112 101.4017 110.0416 110.0416 111.96 111.9575 111.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 9 9 9 24 24 11 11 11 3 3 4 4 5 5 6 6 1 1 13 13 1 1 11 11 15 15 17 17 12 12 17 17 12 12 15 15 2 2 9 9 7 7 10 10 1 1 26 26 27 27 14 14 19 19 14 14 18 18 10 10 29 29 16 16 30 30 16 16 31 31 18 18 32 32 19 19 33 33 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 14 14 14 11 11 24 24 24 12 12 12 12 23 23 23 23 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 13 16 26 27 9 15 36 37 38 10 13 10 13 17 35 17 35 2 15 2 15 12 25 12 25 7 13 7 13 11 28 11 28 23 29 23 29 10 28 10 28 9 25 9 25 18 19 18 19 18 19 20 30 20 30 21 31 21 31 8 35 8 35 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -178.9574 1.2243 179.436 59.2818 -60.557 0.237 -179.9355 179.958 -61.3798 61.2988 179.2257 -1.1097 -0.6121 179.0525 171.5127 -7.2996 -9.3333 171.8544 0.0932 -179.7246 179.9232 0.1054 -179.9772 0.0214 0.2129 -179.7886 179.794 0.1412 -1.3305 179.0167 0.1836 179.7639 -178.7212 0.859 121.7361 -58.0503 -59.3893 120.8243 179.8512 0.2626 -0.3065 -179.8951 179.9935 -0.0051 -0.3405 179.6609 -92.092 87.7772 24.7418 -155.3891 151.1878 -28.9431 -179.5316 0.5371 0.5993 -179.3321 179.5606 -0.5433 -0.5702 179.3259 178.883 -2.448 -1.3429 177.326 -0.2522 179.7302 179.6793 -0.3383 0.194 -179.7624 -179.7023 0.3413 -0.1241 179.8595 179.8935 -0.1229 0.1533 -179.8303 -179.8903 0.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 11898 LenP2D= 37361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00094 0.00301 0.00490 0.00674 0.00849 0.00929 0.01523 0.01634 0.01735 0.01777 0.01841 0.01961 0.01987 0.02009 0.02063 0.02068 0.02080 0.02084 0.02094 0.02101 0.02105 0.02110 0.02113 0.02115 0.02126 0.02184 0.02273 0.02858 0.06622 0.07167 0.09404 0.09769 0.10072 0.10538 0.11310 0.13222 0.13844 0.15626 0.15915 0.15993 0.15999 0.16000 0.16000 0.16001 0.16051 0.16074 0.16148 0.16563 0.20191 0.21792 0.21961 0.22003 0.22012 0.22885 0.23074 0.23533 0.23763 0.24510 0.24607 0.24811 0.24917 0.25006 0.25128 0.25424 0.26721 0.30313 0.30941 0.32165 0.33039 0.33149 0.33184 0.33270 0.34038 0.34101 0.34171 0.34203 0.34431 0.34717 0.34862 0.34868 0.34869 0.34876 0.34881 0.35207 0.35909 0.37197 0.38303 0.40571 0.41337 0.41609 0.41677 0.44397 0.45160 0.45273 0.45762 0.45805 0.46343 0.47895 0.48989 0.55343 0.57473 0.63430 0.68055 0.70746 0.89882 0.95174 0.95683 RFO step: Lambda=-6.01178919D-09. 1 2 0.00047484 0.00000047 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.63605 2.83251 2.61516 2.80107 2.44923 2.44831 2.45261 2.44228 2.78844 2.76253 2.72123 2.65881 2.70103 2.68028 2.78129 2.66797 2.66751 2.06307 2.84905 2.09219 2.09282 2.06629 2.67830 2.67961 2.57390 2.06796 2.66969 2.07276 2.66847 2.07251 2.67267 2.06979 2.67377 2.06984 2.07032 2.06214 2.07876 2.07813 2.08353 2.05384 2.15035 2.14805 2.05831 2.07672 2.17125 2.02204 2.08988 2.04916 2.16314 2.07080 2.02506 2.16946 2.08658 2.21841 1.99234 2.07226 2.14056 2.01869 2.12314 2.11639 2.12626 2.04027 1.87547 1.89174 1.88475 1.95007 1.95265 1.90684 2.15856 2.09551 2.02799 2.10152 2.10043 2.08120 2.15238 2.08145 2.04934 2.10253 2.08790 2.09276 2.10157 2.08822 2.09339 2.09366 2.09394 2.09558 2.09461 2.09374 2.09481 2.09278 2.09537 2.09502 2.10690 1.95933 2.21600 1.80847 1.93790 1.93335 1.93868 1.92936 1.91429 3.13918 0.01273 3.13432 1.02421 -1.03961 0.30205 -2.86020 2.99840 -1.20234 0.92915 2.97643 -0.20763 -0.18038 2.91874 3.09344 -0.00439 -0.05383 3.13153 0.00431 -3.11579 3.13158 0.01149 3.10713 -0.00896 -0.01915 -3.13523 3.09953 0.00291 -0.11199 3.07457 -0.01064 3.07796 -3.08583 0.00277 2.69365 -0.45477 -0.52018 2.61459 -3.11926 0.07344 0.00354 -3.08694 -3.08756 0.02973 0.01202 3.12931 -1.65938 1.47353 0.41359 -2.73669 2.55789 -0.59239 3.13064 -0.01288 -0.00236 3.13730 -3.12828 0.01323 0.00473 -3.13695 3.08007 -0.11222 -0.05482 3.03607 -0.00099 3.13640 -3.14065 -0.00325 -0.00375 -3.13908 3.13794 0.00260 0.00201 3.13811 -3.13538 0.00072 0.00035 -3.13575 3.13568 -0.00042 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00006 -0.00006 0.00004 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00001 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-0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00037 -0.00046 -0.00034 -0.00043 -0.00012 -0.00014 0.00011 0.00009 0.00005 0.00011 0.00004 0.00010 0.00090 0.00090 0.00087 0.00087 0.00084 0.00084 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00015 -0.00012 -0.00006 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 2.63610 2.83247 2.61514 2.80099 2.44920 2.44835 2.45260 2.44228 2.78837 2.76255 2.72123 2.65879 2.70102 2.68026 2.78130 2.66801 2.66753 2.06308 2.84906 2.09220 2.09282 2.06629 2.67831 2.67961 2.57390 2.06797 2.66968 2.07276 2.66848 2.07251 2.67268 2.06979 2.67376 2.06984 2.07032 2.06215 2.07876 2.07812 2.08354 2.05385 2.15055 2.14802 2.05836 2.07670 2.17126 2.02204 2.08987 2.04919 2.16310 2.07080 2.02509 2.16950 2.08651 2.21855 1.99223 2.07223 2.14056 2.01874 2.12308 2.11643 2.12627 2.04022 1.87547 1.89172 1.88481 1.95005 1.95264 1.90683 2.15858 2.09550 2.02799 2.10150 2.10046 2.08120 2.15233 2.08148 2.04936 2.10253 2.08789 2.09276 2.10158 2.08822 2.09339 2.09366 2.09394 2.09557 2.09461 2.09374 2.09481 2.09278 2.09537 2.09502 2.10691 1.95934 2.21598 1.80847 1.93797 1.93334 1.93868 1.92932 1.91426 3.13849 0.01185 3.13495 1.02487 -1.03896 0.30048 -2.86152 2.99948 -1.20122 0.93027 2.97685 -0.20723 -0.17997 2.91915 3.09351 -0.00435 -0.05380 3.13153 0.00424 -3.11611 3.13170 0.01134 3.10740 -0.00875 -0.01907 -3.13522 3.09945 0.00283 -0.11204 3.07453 -0.01063 3.07798 -3.08586 0.00276 2.69327 -0.45523 -0.52052 2.61416 -3.11938 0.07331 0.00365 -3.08685 -3.08752 0.02983 0.01206 3.12941 -1.65848 1.47443 0.41446 -2.73582 2.55873 -0.59155 3.13062 -0.01287 -0.00238 3.13731 -3.12829 0.01323 0.00472 -3.13695 3.07992 -0.11234 -0.05488 3.03605 -0.00096 3.13643 -3.14064 -0.00326 -0.00372 -3.13907 3.13795 0.00260 0.00199 3.13809 -3.13539 0.00072 0.00034 -3.13577 3.13568 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002112 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.710054e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 8 9 9 10 10 10 11 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 9 14 11 24 7 7 8 8 12 23 11 13 12 15 17 15 13 25 16 26 27 28 18 19 23 29 20 30 21 31 22 32 22 33 34 35 36 37 38 1.3949 1.4989 1.3839 1.4823 1.2961 1.2956 1.2979 1.2924 1.4756 1.4619 1.44 1.407 1.4293 1.4183 1.4718 1.4118 1.4116 1.0917 1.5077 1.1071 1.1075 1.0934 1.4173 1.418 1.362 1.0943 1.4127 1.0969 1.4121 1.0967 1.4143 1.0953 1.4149 1.0953 1.0956 1.0912 1.1 1.0997 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 11 3 3 4 5 5 6 1 1 11 12 12 15 2 2 9 7 7 10 9 9 12 1 1 1 16 16 26 10 10 11 14 14 18 10 10 23 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 8 8 17 2 2 2 36 36 37 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 24 4 12 12 6 23 23 11 13 13 15 17 17 9 15 15 10 13 13 12 25 25 16 26 27 26 27 27 11 28 28 18 19 19 23 29 29 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 17 35 35 36 37 38 37 38 38 117.6762 123.2057 123.0739 117.9327 118.9873 124.4035 115.8544 119.7412 117.408 123.9387 118.6478 116.0273 124.301 119.5521 127.1053 114.1527 118.7319 122.6449 115.6622 121.6469 121.2603 121.8258 116.8987 107.4566 108.3888 107.9884 111.7306 111.8786 109.2536 123.6766 120.0636 116.1952 120.4082 120.3458 119.2442 123.3221 119.2583 117.4186 120.4659 119.6278 119.9062 120.4113 119.646 119.9426 119.958 119.9738 120.0678 120.0124 119.9627 120.0239 119.9077 120.0557 120.0358 120.7165 112.2615 126.9673 103.6175 111.0333 110.7727 111.0784 110.5441 109.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 14 14 9 9 9 24 24 11 11 11 3 3 4 4 5 5 6 6 1 1 13 13 1 1 11 11 15 15 17 17 12 12 17 17 12 12 15 15 2 2 9 9 7 7 10 10 1 1 26 26 27 27 14 14 19 19 14 14 18 18 10 10 29 29 16 16 30 30 16 16 31 31 18 18 32 32 19 19 33 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 14 14 14 11 11 24 24 24 12 12 12 12 23 23 23 23 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 13 16 26 27 9 15 36 37 38 10 13 10 13 17 35 17 35 2 15 2 15 12 25 12 25 7 13 7 13 11 28 11 28 23 29 23 29 10 28 10 28 9 25 9 25 18 19 18 19 18 19 20 30 20 30 21 31 21 31 8 35 8 35 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 179.8618 0.7294 179.5831 58.6829 -59.5655 17.3064 -163.8774 171.7957 -68.889 53.2361 170.537 -11.8963 -10.3353 167.2314 177.2411 -0.2513 -3.0843 179.4232 0.2467 -178.5214 179.4266 0.6585 178.0252 -0.5133 -1.0973 -179.6357 177.5903 0.1668 -6.4164 176.1602 -0.6094 176.3542 -176.8049 0.1586 154.3346 -26.0562 -29.8043 149.8048 -178.7206 4.208 0.2027 -176.8686 -176.9044 1.7032 0.6888 179.2964 -95.0755 84.4268 23.6967 -156.8009 146.5561 -33.9416 179.3726 -0.738 -0.1352 179.7542 -179.2371 0.7578 0.271 -179.7341 176.4748 -6.4299 -3.1411 173.9542 -0.0568 179.7027 -179.9459 -0.1864 -0.2147 -179.8561 179.7904 0.1491 0.115 179.8004 -179.6442 0.0412 0.0202 -179.6653 179.6613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:24,22,20,21,18,19,17,23,15,13,14,16,10,12,11,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;;s2s9;s7s10;s9s12;s1;s10s11;s14;s10;s16;s16;s18;s19;s20s21;s8s17;s2;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837995 0.000000 5.025999 6.292549 0.000000 5.991807 6.282154 2.162753 0.000000 8.694656 7.256225 7.018433 5.055861 0.000000 8.417985 7.193344 6.231780 4.118521 2.166171 0.000000 4.923866 5.626356 1.220185 1.222131 5.881439 5.086070 0.000000 7.934479 6.617326 6.122342 4.108779 1.218862 1.219108 4.948222 0.000000 1.374998 2.504347 4.085074 4.728355 7.392385 7.054056 3.747590 6.591868 0.000000 4.197145 3.613390 3.589331 2.776142 4.757213 4.231409 2.510602 3.830923 2.826867 0.000000 2.367102 1.357900 4.941120 4.981786 6.618542 6.397422 4.274992 5.871952 1.436740 2.437099 0.000000 3.720263 4.151950 2.310009 2.310873 5.770278 5.158290 1.474437 4.847769 2.421707 1.403665 2.801087 0.000000 2.455365 3.727192 2.700152 3.565616 7.023545 6.525101 2.468713 6.158214 1.385189 2.451936 2.440367 1.412811 0.000000 1.470322 4.308170 4.909056 6.348768 9.685899 9.327119 5.164295 8.897950 2.436801 5.124624 3.724055 4.285183 2.873165 0.000000 3.659388 2.303177 4.728925 4.175491 5.287722 5.013971 3.783720 4.497583 2.452127 1.402551 1.401199 2.418938 2.814129 4.886895 0.000000 2.320753 4.867307 6.398196 7.839394 10.944010 10.663328 6.662284 10.196129 3.626240 6.434733 4.668263 5.724041 4.323392 1.502307 5.980041 0.000000 5.671757 4.781345 4.167373 2.548849 3.510909 2.758680 2.949277 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1.05505 0.99542 0.39416 0.35067 0.21504 1.15948 0.83052 0.89914 0.56032 0.98082 1.01564 0.99134 0.07252 0.16094 0.29137 1.15951 0.83062 0.90955 0.52416 1.03293 0.98364 0.96762 0.17596 0.27845 0.01366 1.17433 0.81395 0.76925 0.27334 0.78018 0.94566 0.85414 -0.05734 -0.05589 0.20372 1.17429 0.81386 0.75477 0.41486 0.91768 0.91879 0.79157 -0.12082 -0.17715 0.19260 1.17439 0.81385 0.77637 0.31039 0.93797 0.81228 0.80775 -0.03241 0.04896 0.18846 1.17428 0.81378 0.75215 0.43817 0.90678 0.82253 0.87393 -0.12156 -0.05028 0.21560 1.17424 0.81399 0.74266 0.58067 0.91746 0.94482 0.80157 0.12513 0.15216 0.25828 1.17438 0.81401 0.74515 0.71607 0.84836 0.78038 0.97699 0.08556 0.09254 0.24289 1.17430 0.81396 0.74746 0.57520 0.90787 0.93956 0.79782 0.16448 0.13737 0.23760 1.17434 0.81388 0.75516 0.38415 0.88458 0.79811 0.92667 -0.14839 0.15195 -0.23391 1.17443 0.81389 0.76401 0.51589 0.91385 0.73863 0.94276 0.03891 0.19389 0.10768 1.17437 0.81402 0.75434 0.54027 0.91045 0.78091 0.93416 0.09398 0.22033 0.18425 1.17437 0.81402 0.75430 0.53984 0.91272 0.78413 0.92898 0.10806 0.23481 0.14779 1.17439 0.81412 0.75663 0.50891 0.90784 0.77742 0.93545 0.05274 0.22160 0.07905 1.17439 0.81412 0.75662 0.50889 0.90532 0.77462 0.94082 0.03255 0.20291 0.11835 1.17440 0.81414 0.75738 0.52212 0.92629 0.77534 0.91524 0.15666 0.21883 -0.02897 1.17441 0.81409 0.76866 0.47640 0.77502 0.85514 0.96270 0.02749 0.22206 0.15009 1.17435 0.81415 0.75553 0.68545 0.67188 0.98322 0.98511 0.04473 0.18043 0.20121 0.50460 0.18830 0.51451 0.25570 0.51442 0.25640 0.50806 0.20384 0.49750 0.19929 0.51851 0.23955 0.51843 0.23913 0.51812 0.24480 0.51812 0.24476 0.51790 0.24252 0.50571 0.21041 0.51652 0.25457 0.51411 0.24158 0.51411 0.24236 11.6511 2.4901 0.2993 11.9180 -173.8685 -147.6685 -133.0728 -0.5881 2.6958 -3.9792 -22.3319 3.8681 18.4638 -0.5881 2.6958 -3.9792 569.3342 27.1846 -16.5508 29.5474 14.7682 -24.0417 49.1768 -12.2057 10.3311 10.4190 -15370.7129 -1884.1762 -588.1914 426.3723 337.7092 -168.2211 -221.0470 102.4393 -190.3620 -2636.5629 -2302.5238 -406.9228 -164.9930 -7.7630 0.2714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:24,22,20,21,18,19,17,23,15,13,14,16,10,12,11,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;;s2s9;s7s10;s9s12;s1;s10s11;s14;s10;s16;s16;s18;s19;s20s21;s8s17;s2;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920120 0.000000 5.001300 6.370738 0.000000 6.068205 6.427968 2.278399 0.000000 8.824204 7.006801 7.748728 5.720202 0.000000 8.539751 7.322822 6.377121 4.269481 2.291337 0.000000 4.915341 5.680587 1.296078 1.295590 6.461637 5.186189 0.000000 8.009287 6.496584 6.553071 4.527435 1.297867 1.292398 5.278923 0.000000 1.394937 2.528484 4.113981 4.825264 7.507801 7.149431 3.760662 6.645412 0.000000 4.285129 3.689244 3.690832 2.883007 4.834890 4.268676 2.548666 3.832477 2.891717 0.000000 2.422564 1.383884 4.996377 5.100675 6.535342 6.501503 4.302467 5.820494 1.440014 2.495137 0.000000 3.755393 4.206770 2.376737 2.389312 6.088201 5.214360 1.475580 5.001947 2.456303 1.429322 2.830544 0.000000 2.473250 3.763940 2.708595 3.617409 7.292454 6.577586 2.444171 6.278718 1.406982 2.480472 2.448660 1.411585 0.000000 1.498901 4.418169 4.800325 6.355286 9.924395 9.411050 5.100137 9.014896 2.476865 5.193069 3.791392 4.292442 2.881159 0.000000 3.708566 2.346760 4.788533 4.285667 5.162615 5.108737 3.800210 4.410639 2.453881 1.418343 1.411830 2.415324 2.793276 4.930618 0.000000 2.423951 5.112366 6.261131 7.860667 11.213114 10.823695 6.606906 10.365470 3.728677 6.574543 4.840046 5.770336 4.361755 1.507653 6.126402 0.000000 5.754016 4.834919 4.334074 2.737871 3.589598 2.799834 3.057924 2.454863 4.361399 1.471796 3.819881 2.565181 3.851500 6.642268 2.497412 8.040429 0.000000 3.316887 5.768804 7.031228 8.718442 12.048651 11.568745 7.439728 11.169726 4.585898 7.393060 5.609742 6.614073 5.230168 2.538670 6.904893 1.417295 8.836375 0.000000 3.217262 5.601512 7.109303 8.608167 11.758742 11.565409 7.410318 11.004735 4.506466 7.306358 5.486928 6.568904 5.201942 2.538476 6.787602 1.417991 8.767027 2.446026 0.000000 4.529945 6.747188 8.412484 10.110418 13.293349 12.910524 8.833977 12.463297 5.866952 8.716918 6.784252 7.988187 6.598588 3.838061 8.132331 2.456613 10.168636 1.412737 2.826392 0.000000 4.455641 6.602049 8.477598 10.014582 13.028966 12.906014 8.808459 12.313754 5.803347 8.641868 6.680864 7.949629 6.575093 3.837010 8.030922 2.455989 10.106827 2.825262 1.412092 2.449029 0.000000 4.995503 7.119283 9.056388 10.695590 13.748904 13.530779 9.444035 12.992162 6.384282 9.274675 7.253976 8.576769 7.176357 4.345207 8.634819 2.837603 10.745300 2.447781 2.448396 1.414316 1.414896 0.000000 6.576029 5.110826 5.630365 3.877015 2.340150 2.383668 4.338328 1.461869 5.225399 2.494767 4.385849 3.776997 4.957292 7.618455 2.984056 8.942816 1.362049 9.775102 9.557745 11.052593 10.858843 11.548410 0.000000 2.776538 1.482264 7.173626 7.591379 8.466441 8.745341 6.691600 7.955992 3.086711 4.991007 2.521705 5.252090 4.478862 4.162062 3.736139 4.428034 6.223776 4.878056 4.866709 5.655200 5.642650 6.000342 6.576906 0.000000 2.771047 4.698091 2.281242 3.848605 8.202070 7.322085 2.569584 7.139403 2.188952 3.442239 3.456470 2.139826 1.091732 2.568259 3.883707 4.064811 4.702955 4.924788 4.941814 6.302480 6.315156 6.896159 5.881747 5.209934 0.000000 2.125907 4.868393 4.355500 6.094951 9.995702 9.249199 4.803870 8.992299 2.740628 5.174983 4.095069 4.153372 2.808009 1.107140 5.088545 2.175956 6.563150 2.681878 3.436060 4.079798 4.610767 4.867595 7.660630 4.689787 2.314046 0.000000 2.120963 4.861701 4.397141 5.976575 9.823814 9.305408 4.762251 8.916308 2.740721 5.154895 4.091201 4.136543 2.805784 1.107470 5.076114 2.178048 6.559670 3.406499 2.723853 4.590610 4.108449 4.870733 7.537081 4.822170 2.311709 1.805791 0.000000 4.554212 2.478157 5.785604 5.006002 4.583442 4.905002 4.715631 4.037717 3.423793 2.182002 2.133487 3.419983 3.884767 5.879529 1.093432 6.973406 2.712664 7.698925 7.578977 8.859322 8.753011 9.336649 2.707841 3.926545 4.975657 6.072506 6.076280 0.000000 6.380839 5.765018 4.063289 2.239620 3.908746 2.431051 2.853554 2.628917 4.995551 2.222180 4.664625 2.861515 4.241479 7.103361 3.434168 8.554519 1.094318 9.293980 9.366290 10.666211 10.728035 11.320632 2.103672 7.092516 4.923196 6.878382 6.996560 3.725936 0.000000 3.445722 5.796114 6.710224 8.419466 11.829969 11.200232 7.142648 10.892710 4.519787 7.155021 5.538218 6.364018 5.049306 2.744689 6.742623 2.179192 8.546981 1.096859 3.440026 2.178097 3.922120 3.441296 9.549241 4.999008 4.742080 2.456014 3.722416 7.540526 8.918595 0.000000 3.273731 5.497109 6.854823 8.215454 11.300001 11.194286 7.088175 10.590323 4.375685 6.995158 5.315337 6.280454 4.997320 2.744353 6.527810 2.179905 8.419310 3.439913 1.096727 3.923115 2.177798 3.441938 9.150167 4.979586 4.773461 3.772233 2.533869 7.321687 9.052149 4.346002 0.000000 5.363185 7.439093 9.102977 10.834452 13.997829 13.555166 9.553525 13.149649 6.647664 9.436321 7.517454 8.723714 7.363021 4.714689 8.844537 3.447501 10.862202 2.177522 3.921665 1.095286 3.442241 2.179952 11.764936 6.287539 7.065689 4.774729 5.535759 9.537913 11.320333 2.506823 5.018382 0.000000 5.252072 7.204619 9.210436 10.676107 13.550016 13.548298 9.512428 12.897822 6.548432 9.313682 7.351800 8.661724 7.326350 4.713786 8.679098 3.447131 10.760041 3.920566 2.176844 3.441876 1.095312 2.180025 11.440843 6.267759 7.086524 5.567501 4.817171 9.362609 11.424352 5.017422 2.506544 4.347880 0.000000 6.053196 8.031317 10.141429 11.790471 14.758706 14.590163 10.539437 14.029431 7.446446 10.337743 8.259758 9.665564 8.267566 5.440773 9.653497 3.933164 11.807183 3.440851 3.441037 2.180055 2.180364 1.095566 12.582428 6.831919 7.990330 5.943071 5.946104 10.314876 12.397913 4.346512 4.346642 2.511786 2.511323 0.000000 6.466416 4.664007 6.259595 4.675818 2.446366 3.298161 4.987648 2.129915 5.202766 2.851739 4.176762 4.203461 5.189201 7.629861 2.868993 8.857035 2.198547 9.735005 9.351218 10.943831 10.601517 11.340127 1.091240 6.142488 6.181343 7.815670 7.558596 2.339375 3.122448 9.604604 8.901552 11.688402 11.114843 12.341138 0.000000 3.868922 2.043272 8.183221 8.437484 8.659154 9.162714 7.619729 8.290515 4.127144 5.709884 3.343642 6.155870 5.501234 5.231498 4.354233 5.366982 6.810399 5.721651 5.683932 6.332431 6.295406 6.598792 6.978165 1.100032 6.280915 5.767401 5.884706 4.280879 7.730300 5.863618 5.798358 6.889859 6.829518 7.320056 6.428127 0.000000 2.439667 2.139282 7.192418 7.791434 9.057515 9.336837 6.825844 8.537126 3.108854 5.384379 2.912135 5.448024 4.499745 3.672813 4.239839 3.742049 6.706926 4.367100 3.940312 5.061212 4.694597 5.205632 7.110948 1.099700 5.086051 4.412424 4.243750 4.580794 7.575061 4.715373 3.992164 5.818792 5.245111 6.040688 6.656629 1.813709 0.000000 2.687302 2.138217 7.024861 7.634341 8.885521 8.927018 6.657443 8.265130 3.106029 5.153059 2.810285 5.272648 4.418650 3.919765 4.025383 4.149463 6.407813 4.323760 4.858724 5.146244 5.601199 5.729397 6.914496 1.102557 5.054263 4.231818 4.768717 4.316339 7.161476 4.253103 5.178730 5.650615 6.372874 6.571952 6.629242 1.810234 1.800460 0.000000 0.5232344 0.0901679 0.0796488 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 11775 LenP2D= 36766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1176.69881160722 -1176.89721444361 -0.198402836392 -1177.18318385151 -0.285969407898 -1177.11936295286 0.063820898655 -1177.19863751831 -0.079274565456 -1177.24227832394 -0.043640805631 -1177.24405462707 -0.001776303128 -1177.24461178062 -0.000557153552 -1177.24472099285 -0.000109212225 -1177.24477135964 -0.000050366795 -1177.24473082454 0.000040535098 -1177.24473521209 -0.000004387544 -1177.24473270257 0.000002509523 -1177.24473577239 -0.000003069822 -1177.24473594913 -0.000000176744 -1177.24473595448 -0.000000005351 -1177.24473595518 -0.000000000699 -1177.24473595531 -0.000000000129 -1177.24473595535 -0.000000000036 -1177.24473595529 0.000000000055 -1177.24473596 20 1.173643732805e+03 -6.597191793051e+03 2.323512072336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58390028e+00 9.79668730e-01 1.17748549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003411783 -0.007495185 -0.001190015 0.000880922 0.005633583 0.001015972 0.056281338 -0.079926172 -0.013330455 -0.098783449 -0.000052452 -0.003103973 -0.048618680 0.019660855 0.086572422 -0.039116794 -0.015535046 -0.088950272 0.038664848 0.067201878 0.014833078 0.078895188 -0.002825644 0.000576586 -0.006994438 0.016903945 0.002808594 -0.013306510 0.001715238 0.001566257 -0.013722950 -0.006871426 -0.001449034 0.014608505 0.001754697 -0.001607485 -0.004803821 -0.014773668 -0.003579720 0.003275321 0.003720823 0.001140254 -0.003481865 -0.003510996 0.001452711 -0.005322655 -0.014079247 -0.003296066 0.003714392 -0.009657782 -0.021207863 -0.002294821 -0.000457734 -0.005002606 -0.002775555 -0.002046871 0.004514333 0.005498545 0.004539090 -0.009340768 0.003997456 0.001130653 0.010824671 0.010269812 0.003491695 0.000989464 -0.000509449 0.008931071 0.013976180 0.005632637 0.018724712 0.003813782 -0.002086799 0.001505154 0.000376633 0.001336476 -0.002569447 -0.001216630 0.001081959 -0.002815432 0.000227134 0.000952127 -0.000420010 -0.000575961 -0.003700020 0.004188431 0.008346579 -0.002362183 -0.001066109 -0.004127728 -0.002672998 -0.002289917 0.003339860 0.002241270 0.001224649 -0.003167430 0.001872520 0.000109692 0.003614636 0.003936528 0.001126960 0.000397773 -0.002392211 -0.001820715 -0.001127399 0.006957282 0.002445240 0.000744376 0.004678875 0.002135013 0.000913890 0.004757416 0.002070471 0.000228221 0.098783449 0.022074504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.28485553649 -1177.28489351911 -0.000037982626 -1177.28489357737 -0.000000058260 -1177.28486329802 0.000030279354 -1177.28479452929 0.000068768724 -1177.28486785180 -0.000073322509 -1177.28486850576 -0.000000653955 -1177.28486974308 -0.000001237320 -1177.28486983953 -0.000000096450 -1177.28486984014 -0.000000000616 -1177.28486984027 -0.000000000123 -1177.28486984032 -0.000000000055 -1177.28486984 12 1.171989847211e+03 -6.514241320855e+03 2.283150767839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832581 -18.828481 -18.806107 -18.804306 -18.793190 -18.792889 -14.217608 -14.204198 -10.014954 -10.013668 -9.992463 -9.991441 -9.972838 -9.970989 -9.968162 -9.956496 -9.952402 -9.947761 -9.945499 -9.935253 -9.934758 -9.933713 -9.932927 -9.932808 -1.113804 -1.100773 -1.014184 -0.995872 -0.957589 -0.945501 -0.838158 -0.807288 -0.782347 -0.761069 -0.741107 -0.721756 -0.702023 -0.692478 -0.665686 -0.652528 -0.620397 -0.597052 -0.574790 -0.555760 -0.554999 -0.530841 -0.516189 -0.499474 -0.495918 -0.486295 -0.482686 -0.474474 -0.466991 -0.461482 -0.460733 -0.448702 -0.439785 -0.437954 -0.437001 -0.424621 -0.418353 -0.410559 -0.406941 -0.399861 -0.399062 -0.381456 -0.374864 -0.373547 -0.350080 -0.344672 -0.336280 -0.328826 -0.325581 -0.322127 -0.300723 -0.287196 -0.272872 -0.262325 -0.260398 -0.253870 -0.253459 -0.251213 -0.247025 -0.241727 -0.231099 -0.221875 -0.151629 -0.131380 -0.078731 -0.076268 -0.064677 -0.058751 -0.018139 0.001283 0.031868 0.042925 0.061393 0.065379 0.069084 0.073514 0.077350 0.088883 0.097015 0.107423 0.109503 0.114814 0.119145 0.121271 0.124542 0.131356 0.133386 0.138802 0.152880 0.157071 0.159167 0.164026 0.171193 0.182831 0.190295 0.194182 0.196343 0.200643 0.204012 0.211257 0.216755 0.235172 0.238419 0.240639 0.245087 0.250530 0.263945 0.265818 0.268312 0.274982 0.282669 0.285405 0.288242 0.295070 0.303953 0.311061 0.315037 0.320102 0.326207 0.331688 0.334105 0.344055 0.345221 0.353292 0.354563 0.360425 0.364002 0.372356 0.376688 0.378765 0.383320 0.385458 0.398010 0.402583 0.406511 0.408111 0.415026 0.419663 0.443022 0.449382 0.451659 0.457443 0.466333 0.480970 0.494776 0.498212 0.507225 0.529248 0.535223 0.542650 0.553920 0.558982 0.564838 0.573927 0.585390 0.587719 0.597732 0.601440 0.606998 0.624615 0.632918 0.637841 0.650238 0.673064 0.683424 0.698723 0.702737 0.714427 0.721150 0.740663 0.744824 0.747763 0.765434 0.773304 0.791193 0.801352 0.824908 0.830651 0.837540 0.858362 0.864617 0.878371 0.892408 0.896710 0.909063 0.912990 0.919076 0.933716 0.960497 0.999231 1.005138 1.009499 1.031631 1.052145 1.059945 1.072934 1.079023 1.092612 1.104005 1.124683 1.136423 1.150587 1.152778 1.169814 1.226960 1.261970 1.282680 1.310204 1.321757 1.331368 1.365086 1.377843 1.410520 1.465497 1.537589 1.551005 1.724166 1.730958 1.743355 1.793348 22.214907 22.304486 22.445293 22.490935 22.493781 22.525766 22.528227 22.566668 22.578511 22.628106 22.635953 22.641618 22.675885 22.690698 22.749896 22.755388 31.298486 31.339613 41.444286 41.452207 41.519633 41.527232 41.545972 41.555551 29.115841 29.116381 29.116650 29.116878 29.117230 29.117053 22.046967 22.047560 15.955813 15.955470 15.953289 15.957673 15.954368 15.954351 15.958193 15.953769 15.952232 15.952810 15.954557 15.954891 15.954947 15.956038 15.955896 15.956065 2.485611 2.490921 2.468735 2.624944 2.811442 2.815695 1.622490 1.506442 1.765058 1.859921 1.702166 1.777136 1.607914 1.876436 1.711620 1.847265 1.983427 1.602928 1.428017 1.801963 1.667043 1.754096 1.791667 1.654436 1.989822 1.367681 1.714615 1.660551 1.975155 1.233619 1.742021 2.158968 1.664825 1.948289 1.258435 1.441878 1.913594 1.393942 1.478463 1.201128 1.397610 1.177730 1.510451 1.426402 1.087596 1.884447 1.419851 1.557710 1.649838 1.587072 2.122369 1.567743 2.439263 2.344530 2.461238 1.189464 1.219738 2.076342 2.020643 2.398014 2.566536 2.015055 2.352852 2.460024 1.826286 1.574720 1.402344 2.000678 1.827813 2.063719 2.157305 2.497231 1.366410 1.825528 2.321795 1.318336 2.742335 1.506035 1.538253 1.818340 1.522430 1.238275 1.610299 1.674062 1.382830 1.394698 2.032455 2.555116 1.491451 1.218351 1.844188 1.417628 2.245755 2.605415 1.682388 1.041266 2.491472 1.073552 1.407041 1.746285 1.648135 1.444870 1.473931 1.600900 1.876926 1.816514 1.322423 1.671940 1.872832 1.652391 1.958917 1.405893 2.116770 1.618998 1.329860 1.440484 1.467406 1.755011 1.469601 1.694269 1.854951 1.839219 2.714184 1.954256 1.813987 1.660732 1.870118 1.885755 1.755228 1.652823 1.691061 1.920420 2.289257 1.975867 2.260299 1.953433 1.913843 1.806181 2.292144 2.055299 1.877041 1.972097 2.127778 1.851121 2.068596 2.290716 2.096413 2.329926 2.260852 2.326085 2.916650 2.224694 2.994851 2.187864 2.426540 2.145713 2.272217 2.898833 2.298467 2.357253 2.266771 1.877211 2.536153 2.461476 2.575435 2.484074 2.810644 2.248893 2.402273 2.425198 2.376878 2.429585 2.618662 2.453362 2.436857 2.364148 2.433691 2.668801 2.618188 2.797160 2.712436 2.855874 2.756477 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7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13236 0.85929 0.94611 0.91460 0.98772 1.14604 1.28622 0.21244 0.32927 0.45840 1.13230 0.85940 0.94341 0.89727 1.08740 1.08619 1.26104 0.25276 0.28505 0.45158 1.13276 0.85884 0.99012 0.93125 1.15757 1.10123 1.02873 0.34047 0.31995 0.35377 1.13277 0.85881 0.99155 0.93617 0.87865 1.32257 1.08265 0.18154 0.43537 0.38129 1.13278 0.85882 0.99172 0.93784 1.25452 0.99402 1.03043 0.39060 0.31031 0.31576 1.13277 0.85883 0.99122 0.93550 1.28548 1.02414 0.97485 0.41344 0.31924 0.28010 1.15966 0.83048 0.89237 0.65060 0.95087 0.99068 0.96790 0.07827 0.17707 0.28477 1.15967 0.83055 0.90098 0.61047 1.00536 0.95470 0.95162 0.16393 0.18318 0.13961 1.17439 0.81396 0.76925 0.31151 0.77246 0.93337 0.84581 -0.05434 -0.02767 0.18715 1.17433 0.81388 0.75366 0.44516 0.91184 0.90204 0.79662 -0.13305 -0.23721 0.16247 1.17443 0.81388 0.77309 0.33574 0.93558 0.79445 0.80627 -0.02930 0.04224 0.17980 1.17433 0.81379 0.75365 0.44673 0.91992 0.80517 0.85627 -0.11204 -0.07630 0.19560 1.17426 0.81398 0.74391 0.59739 0.91816 0.93550 0.80003 0.11736 0.16663 0.24916 1.17440 0.81403 0.74342 0.72142 0.84888 0.77740 0.96693 0.08674 0.10516 0.22217 1.17432 0.81395 0.74771 0.59495 0.90700 0.93528 0.78953 0.18106 0.11731 0.23526 1.17436 0.81394 0.75364 0.40020 0.88128 0.79685 0.91708 -0.15927 0.16731 -0.21645 1.17443 0.81393 0.76566 0.52900 0.91273 0.84021 0.84197 0.03324 0.15445 0.15466 1.17441 0.81403 0.75477 0.55370 0.91025 0.76757 0.92702 0.08938 0.22683 0.18101 1.17441 0.81403 0.75474 0.55379 0.91203 0.77287 0.92041 0.09773 0.23857 0.14153 1.17442 0.81414 0.75644 0.52109 0.90604 0.77024 0.92693 0.04672 0.23004 0.07877 1.17442 0.81414 0.75654 0.52053 0.90337 0.76735 0.93241 0.02610 0.21142 0.11853 1.17444 0.81416 0.75784 0.53426 0.92773 0.76369 0.90545 0.15127 0.22098 -0.02315 1.17441 0.81410 0.76737 0.49327 0.77610 0.89408 0.91242 0.00033 0.18431 0.18793 1.17438 0.81426 0.75364 0.68670 0.70295 0.94417 0.97627 0.06720 0.17421 0.19813 0.50530 0.18195 0.51308 0.25701 0.51254 0.25758 0.50933 0.21388 0.49855 0.18786 0.51528 0.24827 0.51500 0.24600 0.51512 0.25012 0.51510 0.25019 0.51497 0.24814 0.50791 0.20727 0.51292 0.25101 0.51059 0.23411 0.51187 0.25596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272443 -0.256425 -0.214675 -0.201363 -0.216782 -0.215561 0.017337 0.099913 0.274131 0.410256 0.173820 0.222884 -0.516380 -0.460569 -0.496375 0.471068 -0.220280 -0.398968 -0.380104 -0.224830 -0.224824 -0.226662 -0.204326 -0.491910 0.312740 0.229913 0.229879 0.276788 0.313581 0.236447 0.238998 0.234763 0.234710 0.236888 0.284819 0.236070 0.255299 0.232174 0.00000 4.93934093e+00 1.28780414e+00 1.65651104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.5546 3.2733 0.4210 12.9811 -176.0261 -149.0762 -133.9626 0.6489 0.7874 -6.8805 -23.0044 3.9454 19.0590 0.6489 0.7874 -6.8805 638.3473 53.3841 -14.2352 49.1181 -4.2960 -12.2195 41.2895 -7.2177 11.7097 13.5761 -15971.2432 -2084.9188 -569.9263 654.3981 242.9594 8.2236 -304.3891 49.0777 -258.4142 -2886.4114 -2284.4291 -453.8498 -240.4568 11.9123 33.1133 0 -1177.2848698 8.574E-9 5.499E-6 -17.103226,2.9333239,14.169902,0.4824523,0.5854366,-5.1154626 C01 [X(C16H14N2O6)] 4.9393409 1.2878041 0.1656511 @ 0.000010496 -0.000007244 -0.000016623 0.000006988 0.000003434 -0.000009193 -0.000007173 0.000001229 0.000003114 -0.000002911 -0.000002863 -0.000000381 0.000006181 -0.000003392 -0.000005136 0.000004512 0.000006255 0.000005019 0.000012661 0.000010399 -0.000001892 -0.000012649 -0.000000607 0.000001792 -0.000013224 -0.000005575 0.000005915 -0.000000815 0.000000880 0.000001087 0.000008665 -0.000003104 0.000011038 -0.000009785 -0.000019784 -0.000006887 0.000008396 0.000015707 -0.000000255 -0.000004160 0.000000505 0.000007526 -0.000004252 0.000001771 -0.000000199 0.000001861 -0.000001047 0.000002203 0.000004935 0.000001072 -0.000000476 0.000000759 -0.000000629 -0.000001488 -0.000000758 -0.000000722 -0.000001197 -0.000001403 0.000000335 -0.000001659 0.000001164 -0.000000378 -0.000001096 0.000000883 -0.000000505 0.000000580 0.000000560 0.000003078 0.000001232 -0.000011148 -0.000002764 0.000021719 -0.000002934 -0.000000494 -0.000001155 0.000000423 0.000001153 -0.000000856 0.000000339 -0.000001412 -0.000001715 -0.000001262 0.000000144 -0.000000987 -0.000001176 0.000000554 0.000000896 -0.000000545 0.000000829 -0.000000174 0.000000055 -0.000000863 -0.000000242 0.000000118 0.000000144 -0.000000590 0.000000195 -0.000001175 -0.000000367 0.000000121 -0.000000779 -0.000000636 0.000002050 -0.000001937 0.000002628 0.000002409 0.000001075 -0.000001602 -0.000000253 0.000003430 -0.000005588 0.000000678 0.000003282 -0.000004353 316.18099999999976 AuxInfo=1/0/N:24,22,20,21,18,19,17,23,15,13,14,16,10,12,11,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;;s2s9;s7s10;s9s12;s1;s10s11;s14;s10;s16;s16;s18;s19;s20s21;s8s17;s2;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000288614 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:24,22,20,21,18,19,17,23,15,13,14,16,10,12,11,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;;s2s9;s7s10;s9s12;s1;s10s11;s14;s10;s16;s16;s18;s19;s20s21;s8s17;s2;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6350.inp" -scrdir="/scratch/" chk=000288614-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000040 0.098526 0.027737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.884323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.8157940213 268 632 268 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:24,22,20,21,18,19,17,23,15,13,14,16,10,12,11,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;;s2s9;s7s10;s9s12;s1;s10s11;s14;s10;s16;s16;s18;s19;s20s21;s8s17;s2;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920119 0.000000 5.001300 6.370738 0.000000 6.068205 6.427968 2.278400 0.000000 8.824204 7.006801 7.748728 5.720202 0.000000 8.539751 7.322822 6.377122 4.269481 2.291337 0.000000 4.915341 5.680586 1.296078 1.295590 6.461638 5.186189 0.000000 8.009287 6.496584 6.553071 4.527435 1.297867 1.292398 5.278923 0.000000 1.394937 2.528484 4.113980 4.825263 7.507801 7.149431 3.760662 6.645412 0.000000 4.285129 3.689244 3.690832 2.883007 4.834890 4.268677 2.548667 3.832477 2.891717 0.000000 2.422564 1.383884 4.996377 5.100674 6.535342 6.501503 4.302467 5.820494 1.440014 2.495137 0.000000 3.755393 4.206770 2.376737 2.389312 6.088201 5.214360 1.475579 5.001947 2.456303 1.429322 2.830544 0.000000 2.473249 3.763940 2.708595 3.617409 7.292455 6.577587 2.444171 6.278718 1.406981 2.480473 2.448660 1.411586 0.000000 1.498901 4.418169 4.800325 6.355286 9.924396 9.411050 5.100137 9.014896 2.476866 5.193070 3.791392 4.292442 2.881159 0.000000 3.708566 2.346759 4.788533 4.285666 5.162616 5.108738 3.800210 4.410639 2.453880 1.418343 1.411830 2.415324 2.793276 4.930617 0.000000 2.423952 5.112367 6.261131 7.860667 11.213114 10.823695 6.606906 10.365470 3.728678 6.574544 4.840046 5.770337 4.361755 1.507653 6.126402 0.000000 5.754016 4.834918 4.334074 2.737871 3.589598 2.799835 3.057924 2.454863 4.361398 1.471796 3.819881 2.565181 3.851500 6.642268 2.497412 8.040429 0.000000 3.316887 5.768804 7.031228 8.718442 12.048652 11.568745 7.439728 11.169727 4.585898 7.393061 5.609742 6.614073 5.230168 2.538670 6.904892 1.417295 8.836375 0.000000 3.217262 5.601513 7.109303 8.608167 11.758743 11.565410 7.410318 11.004735 4.506466 7.306358 5.486928 6.568905 5.201942 2.538477 6.787602 1.417991 8.767027 2.446026 0.000000 4.529945 6.747188 8.412484 10.110418 13.293350 12.910525 8.833977 12.463297 5.866952 8.716918 6.784252 7.988188 6.598587 3.838061 8.132330 2.456613 10.168636 1.412737 2.826392 0.000000 4.455642 6.602050 8.477598 10.014582 13.028966 12.906015 8.808459 12.313754 5.803348 8.641869 6.680864 7.949629 6.575093 3.837011 8.030921 2.455989 10.106827 2.825262 1.412091 2.449030 0.000000 4.995503 7.119283 9.056387 10.695590 13.748904 13.530780 9.444035 12.992163 6.384283 9.274676 7.253976 8.576770 7.176357 4.345207 8.634819 2.837603 10.745300 2.447781 2.448396 1.414316 1.414896 0.000000 6.576029 5.110826 5.630365 3.877015 2.340150 2.383668 4.338328 1.461870 5.225399 2.494766 4.385848 3.776997 4.957292 7.618455 2.984056 8.942816 1.362049 9.775102 9.557746 11.052592 10.858842 11.548410 0.000000 2.776538 1.482265 7.173626 7.591379 8.466442 8.745342 6.691601 7.955993 3.086712 4.991008 2.521706 5.252091 4.478862 4.162062 3.736140 4.428034 6.223777 4.878056 4.866709 5.655200 5.642650 6.000342 6.576906 0.000000 2.771047 4.698090 2.281242 3.848605 8.202070 7.322086 2.569584 7.139403 2.188951 3.442239 3.456470 2.139826 1.091732 2.568258 3.883706 4.064811 4.702955 4.924788 4.941815 6.302480 6.315156 6.896159 5.881747 5.209934 0.000000 2.125908 4.868394 4.355499 6.094951 9.995703 9.249200 4.803870 8.992299 2.740628 5.174984 4.095070 4.153373 2.808009 1.107141 5.088545 2.175956 6.563150 2.681879 3.436060 4.079799 4.610768 4.867596 7.660630 4.689788 2.314046 0.000000 2.120963 4.861701 4.397140 5.976575 9.823815 9.305408 4.762251 8.916308 2.740721 5.154895 4.091201 4.136543 2.805783 1.107471 5.076113 2.178048 6.559670 3.406499 2.723853 4.590610 4.108449 4.870734 7.537081 4.822171 2.311709 1.805792 0.000000 4.554212 2.478157 5.785604 5.006002 4.583442 4.905003 4.715632 4.037717 3.423793 2.182002 2.133486 3.419984 3.884767 5.879530 1.093432 6.973406 2.712664 7.698925 7.578977 8.859322 8.753011 9.336650 2.707841 3.926545 4.975657 6.072507 6.076280 0.000000 6.380839 5.765018 4.063289 2.239620 3.908746 2.431051 2.853554 2.628917 4.995551 2.222180 4.664625 2.861515 4.241479 7.103361 3.434168 8.554520 1.094319 9.293980 9.366291 10.666211 10.728035 11.320633 2.103673 7.092517 4.923196 6.878383 6.996560 3.725936 0.000000 3.445722 5.796115 6.710224 8.419466 11.829970 11.200233 7.142649 10.892710 4.519787 7.155022 5.538219 6.364018 5.049306 2.744689 6.742624 2.179191 8.546982 1.096859 3.440025 2.178096 3.922120 3.441296 9.549241 4.999009 4.742080 2.456015 3.722417 7.540527 8.918596 0.000000 3.273732 5.497109 6.854823 8.215455 11.300002 11.194287 7.088175 10.590324 4.375685 6.995158 5.315338 6.280455 4.997319 2.744354 6.527809 2.179905 8.419311 3.439913 1.096727 3.923116 2.177798 3.441937 9.150167 4.979586 4.773462 3.772234 2.533869 7.321688 9.052150 4.346002 0.000000 5.363185 7.439092 9.102976 10.834451 13.997829 13.555166 9.553525 13.149649 6.647664 9.436321 7.517454 8.723714 7.363020 4.714688 8.844537 3.447501 10.862202 2.177522 3.921664 1.095285 3.442240 2.179952 11.764935 6.287539 7.065689 4.774729 5.535759 9.537912 11.320333 2.506822 5.018382 0.000000 5.252073 7.204620 9.210436 10.676107 13.550016 13.548299 9.512429 12.897822 6.548433 9.313682 7.351800 8.661724 7.326349 4.713786 8.679098 3.447131 10.760041 3.920566 2.176844 3.441876 1.095311 2.180025 11.440844 6.267759 7.086524 5.567502 4.817171 9.362609 11.424353 5.017421 2.506544 4.347880 0.000000 6.053196 8.031318 10.141429 11.790472 14.758707 14.590164 10.539437 14.029431 7.446446 10.337744 8.259759 9.665565 8.267566 5.440774 9.653496 3.933164 11.807183 3.440852 3.441037 2.180056 2.180364 1.095567 12.582428 6.831919 7.990330 5.943071 5.946104 10.314877 12.397913 4.346512 4.346642 2.511786 2.511323 0.000000 6.466416 4.664007 6.259595 4.675818 2.446366 3.298161 4.987648 2.129916 5.202766 2.851739 4.176761 4.203460 5.189201 7.629861 2.868993 8.857035 2.198547 9.735005 9.351218 10.943831 10.601517 11.340127 1.091240 6.142488 6.181343 7.815671 7.558596 2.339375 3.122449 9.604604 8.901553 11.688401 11.114843 12.341138 0.000000 3.868923 2.043273 8.183221 8.437484 8.659155 9.162714 7.619729 8.290515 4.127145 5.709885 3.343643 6.155871 5.501234 5.231498 4.354233 5.366982 6.810399 5.721651 5.683932 6.332431 6.295406 6.598792 6.978165 1.100031 6.280916 5.767402 5.884707 4.280879 7.730300 5.863619 5.798359 6.889858 6.829519 7.320056 6.428127 0.000000 2.439667 2.139282 7.192417 7.791434 9.057515 9.336838 6.825844 8.537126 3.108855 5.384379 2.912135 5.448024 4.499745 3.672813 4.239839 3.742049 6.706925 4.367100 3.940312 5.061212 4.694597 5.205632 7.110948 1.099700 5.086050 4.412425 4.243750 4.580793 7.575061 4.715373 3.992164 5.818791 5.245111 6.040689 6.656629 1.813710 0.000000 2.687302 2.138217 7.024861 7.634341 8.885521 8.927018 6.657444 8.265130 3.106030 5.153059 2.810286 5.272648 4.418649 3.919765 4.025383 4.149463 6.407814 4.323760 4.858724 5.146244 5.601199 5.729397 6.914496 1.102557 5.054263 4.231819 4.768717 4.316339 7.161476 4.253103 5.178730 5.650614 6.372875 6.571952 6.629241 1.810234 1.800460 0.000000 C16H14N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:24,22,20,21,18,19,17,23,15,13,14,16,10,12,11,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;;s2s9;s7s10;s9s12;s1;s10s11;s14;s10;s16;s16;s18;s19;s20s21;s8s17;s2;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5232344 0.0901679 0.0796488 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 11775 LenP2D= 36766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1176.70936731140 -1176.90740682304 -0.198039511637 -1177.20101931135 -0.293612488315 -1174.46726276307 2.733756548277 -1176.93420998330 -2.466947220228 -1177.24187655009 -0.307666566788 -1177.26186094979 -0.019984399700 -1177.28042986123 -0.018568911446 -1177.28424353240 -0.003813671162 -1177.28461140668 -0.000367874286 -1177.28468718171 -0.000075775032 -1177.28469306300 -0.000005881283 -1177.28488529376 -0.000192230760 -1177.28488906717 -0.000003773412 -1177.28488612951 0.000002937659 -1177.28488972661 -0.000003597103 -1177.28489026211 -0.000000535494 -1177.28489028362 -0.000000021514 -1177.28489028493 -0.000000001312 -1177.28489028546 -0.000000000525 -1177.28489028551 -0.000000000055 -1177.28489028553 -0.000000000012 -1177.28489029 22 1.171989836640e+03 -6.514241430637e+03 2.283150909690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.33D+03 2.38D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.06D+03 8.99D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 3.97D+00 1.93D-01. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.57D-03 1.14D-02. 94 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 7.94D-07 7.98D-05. 24 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.79D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.32D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 577 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.127 8.073 224.723 9.039 -11.724 135.935 773.310 4.891 598.488 37.095 -64.855 276.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4586.900S 2018-04-14T10:43:31.000+02:00 -18.83257 -18.82848 -18.80611 -18.80431 -18.79319 -18.79289 -14.21761 -14.20420 -10.01494 -10.01366 -9.99246 -9.99144 -9.97284 -9.97099 -9.96816 -9.95650 -9.95240 -9.94775 -9.94551 -9.93526 -9.93475 -9.93371 -9.93292 -9.93281 -1.11381 -1.10077 -1.01418 -0.99587 -0.95759 -0.94550 -0.83816 -0.80728 -0.78235 -0.76107 -0.74111 -0.72176 -0.70203 -0.69248 -0.66569 -0.65253 -0.62039 -0.59705 -0.57479 -0.55576 -0.55500 -0.53084 -0.51619 -0.49947 -0.49592 -0.48629 -0.48268 -0.47447 -0.46699 -0.46148 -0.46073 -0.44870 -0.43978 -0.43795 -0.43700 -0.42462 -0.41835 -0.41056 -0.40694 -0.39986 -0.39907 -0.38145 -0.37486 -0.37354 -0.35008 -0.34467 -0.33628 -0.32883 -0.32558 -0.32213 -0.30072 -0.28719 -0.27287 -0.26232 -0.26040 -0.25388 -0.25346 -0.25121 -0.24702 -0.24173 -0.23110 -0.22187 -0.15163 -0.13138 -0.07873 -0.07627 -0.06469 -0.05875 -0.01814 0.00129 0.03188 0.04293 0.06139 0.06539 0.06909 0.07353 0.07735 0.08888 0.09701 0.10743 0.10951 0.11481 0.11915 0.12127 0.12454 0.13136 0.13338 0.13880 0.15288 0.15708 0.15917 0.16403 0.17119 0.18284 0.19031 0.19419 0.19634 0.20066 0.20402 0.21127 0.21678 0.23519 0.23843 0.24065 0.24510 0.25054 0.26394 0.26584 0.26833 0.27499 0.28268 0.28540 0.28826 0.29509 0.30395 0.31109 0.31505 0.32008 0.32621 0.33169 0.33409 0.34405 0.34523 0.35332 0.35458 0.36040 0.36404 0.37238 0.37679 0.37878 0.38331 0.38545 0.39799 0.40257 0.40649 0.40812 0.41502 0.41966 0.44302 0.44939 0.45166 0.45743 0.46631 0.48097 0.49477 0.49820 0.50723 0.52925 0.53522 0.54265 0.55391 0.55899 0.56483 0.57392 0.58537 0.58768 0.59770 0.60142 0.60699 0.62461 0.63291 0.63785 0.65023 0.67306 0.68343 0.69872 0.70273 0.71441 0.72114 0.74066 0.74484 0.74775 0.76545 0.77331 0.79120 0.80135 0.82490 0.83067 0.83756 0.85836 0.86462 0.87838 0.89241 0.89671 0.90906 0.91300 0.91908 0.93373 0.96050 0.99927 1.00513 1.00949 1.03165 1.05216 1.05994 1.07296 1.07902 1.09262 1.10400 1.12472 1.13643 1.15061 1.15278 1.16982 1.22699 1.26198 1.28268 1.31020 1.32176 1.33138 1.36508 1.37786 1.41052 1.46549 1.53759 1.55099 1.72417 1.73094 1.74336 1.79335 22.21491 22.30449 22.44529 22.49093 22.49378 22.52577 22.52823 22.56667 22.57851 22.62810 22.63595 22.64162 22.67589 22.69070 22.74990 22.75539 31.29849 31.33960 41.44428 41.45221 41.51964 41.52724 41.54598 41.55555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272373 -0.256463 -0.214651 -0.201338 -0.216783 -0.215571 0.017286 0.099935 0.273873 0.410000 0.173961 0.222965 -0.516404 -0.460580 -0.496182 0.470929 -0.220169 -0.399106 -0.379913 -0.224816 -0.224833 -0.226681 -0.204325 -0.491862 0.312763 0.229934 0.229896 0.276766 0.313585 0.236553 0.238931 0.234767 0.234717 0.236891 0.284783 0.236056 0.255287 0.232172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.272373 -0.256463 -0.214651 -0.201338 -0.216783 -0.215571 0.017286 0.099935 0.273873 0.410000 0.173961 0.222965 -0.203641 -0.000751 -0.219416 0.470929 0.093416 -0.162553 -0.140982 0.009951 0.009884 0.010210 0.080458 0.231653 0.00000 -4.93269760e+00 -1.30589398e+00 -2.20285200e-01 4.09127197e+02 8.07327932e+00 2.24723120e+02 9.03903485e+00 -1.17239593e+01 1.35935323e+02 -4.9044 -0.0006 -0.0005 0.0006 5.2682 6.0403 8.6835 15.2870 30.8023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9704 15.0693 30.6952 34.3254 36.7992 45.7031 54.3464 76.2598 100.5154 107.4658 114.8253 135.5873 169.0587 183.4369 184.5203 195.6576 242.3719 277.5651 297.0619 312.5905 327.9730 344.3189 374.6083 401.4093 409.8402 447.8219 461.3054 479.2002 502.4596 541.6281 582.2433 599.4227 607.6108 616.8844 647.1613 672.6508 681.7623 702.9333 707.1064 721.8687 734.5434 743.0103 766.9229 825.8244 852.3123 854.7624 854.8993 884.6294 898.3228 901.6430 935.5911 936.5743 945.1595 953.4102 976.9608 979.4450 990.9951 1002.6190 1026.0610 1059.4263 1091.0094 1105.9673 1138.6420 1166.7868 1175.7156 1177.3724 1188.9838 1197.6335 1198.3331 1217.0522 1228.2595 1232.6383 1259.2252 1278.1366 1289.6661 1327.5325 1347.5265 1357.3012 1383.5506 1387.1276 1387.6809 1412.6877 1442.6987 1444.1876 1458.2017 1460.5281 1477.5204 1486.5917 1499.6771 1544.2707 1596.9677 1605.2242 1616.8757 1625.7770 2979.3748 3010.8782 3045.3543 3123.9626 3124.5156 3126.2113 3139.6285 3144.3508 3153.0267 3163.7265 3168.9680 3172.0656 3188.6999 3197.5659 4.3210 4.5007 3.7997 8.7412 6.4059 8.0620 6.9515 9.1082 6.2411 4.6444 6.4404 4.0774 1.5824 4.2241 3.8827 4.6965 5.4557 4.3006 4.9709 7.0048 6.8300 2.3707 5.9557 2.8089 5.4414 7.3942 3.6229 5.1074 4.5619 7.6233 5.7630 5.8059 6.3784 6.3381 6.1898 8.4009 7.0657 1.8887 7.6580 3.7623 7.1627 3.8614 2.5101 5.0884 1.8764 1.3544 3.0461 1.6463 2.6631 1.9647 1.7990 2.7563 4.6266 1.5290 1.5732 1.3963 6.2708 1.3241 2.1847 3.6718 1.5112 1.2421 1.6984 3.1273 1.0553 2.3510 1.1358 2.4123 1.4267 7.3042 1.8962 1.9384 1.4294 2.2282 2.1900 1.2710 8.1893 1.4146 4.9429 4.2358 7.9197 7.8260 2.1753 1.3295 1.0535 1.0547 1.1912 2.4357 3.1126 7.8895 6.0933 7.2288 6.1788 6.0541 1.0562 1.0292 1.1084 1.1033 1.0885 1.0877 1.0913 1.1063 1.0961 1.0902 1.1016 1.0915 1.0901 1.0949 0.0002 0.0006 0.0021 0.0061 0.0051 0.0099 0.0121 0.0312 0.0372 0.0316 0.0500 0.0442 0.0266 0.0837 0.0779 0.1059 0.1888 0.1952 0.2585 0.4033 0.4329 0.1656 0.4924 0.2667 0.5385 0.8737 0.4542 0.6910 0.6786 1.3176 1.1511 1.2291 1.3874 1.4211 1.5274 2.2395 1.9350 0.5498 2.2560 1.1551 2.2770 1.2560 0.8698 2.0446 0.8031 0.5830 1.3117 0.7591 1.2662 0.9411 0.9278 1.4245 2.4351 0.8189 0.8847 0.7892 3.6284 0.7842 1.3552 2.4281 1.0598 0.8951 1.2974 2.5085 0.8595 1.9201 0.9460 2.0386 1.2071 6.3744 1.6854 1.7353 1.3354 2.1447 2.1461 1.3197 8.7613 1.5355 5.5747 4.8020 8.9855 9.2020 2.6676 1.6338 1.3199 1.3256 1.5321 3.1714 4.1245 11.0852 9.1558 10.9746 9.5172 9.4280 5.5241 5.4971 6.0563 6.3441 6.2608 6.2633 6.3382 6.4447 6.4201 6.4292 6.5179 6.4706 6.5307 6.5956 0.5411 1.2319 2.5683 0.1128 0.4966 0.2753 1.0764 1.1828 9.8787 0.8296 4.0211 2.3656 2.4002 0.5826 0.1072 2.7553 3.8055 1.9865 2.2242 1.4942 0.9703 2.0223 5.8086 0.0080 2.6597 2.4455 1.6518 3.7780 18.0795 1.4439 1.8803 27.8694 14.3668 0.1087 25.2328 2.5715 1.0385 43.3062 2.0469 3.3523 6.8818 60.1864 37.2985 22.9277 25.6427 0.3942 3.4641 2.0922 86.0807 37.6013 20.9417 117.4170 105.2779 47.2292 4.9532 0.2801 1.9231 0.0101 3.9080 43.0512 6.5515 2.7290 48.6791 221.2101 0.0257 116.9820 16.1040 271.5016 88.6051 633.4683 15.6813 93.8522 30.7578 237.9230 85.9454 0.4540 116.3770 37.8975 81.9190 91.0594 3.7398 6.3363 9.8582 0.8404 22.3556 24.3725 68.6328 0.0588 269.4833 135.7171 0.8812 154.4869 0.7010 62.1298 24.0756 55.8768 16.2181 20.2392 10.5270 4.3334 9.8193 17.3547 30.3164 5.6731 21.8011 0.4223 8.3761 11.6348 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.12 0.00 0.01 -0.05 -0.02 0.01 0.12 0.01 -0.02 0.08 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.09 0.18 0.05 0.10 -0.18 0.00 -0.10 0.18 0.10 0.10 -0.19 0.05 0.00 0.00 0.10 -0.01 0.00 0.06 0.02 0.01 -0.14 0.00 0.00 -0.10 -0.03 -0.01 -0.06 0.03 0.01 -0.06 0.00 0.00 0.03 0.01 -0.02 0.01 -0.17 0.31 0.06 0.17 -0.32 -0.03 -0.17 0.32 0.14 0.18 -0.33 0.05 0.00 0.00 0.13 -0.02 0.01 0.07 0.02 0.01 -0.12 -0.06 0.02 -0.22 0.13 0.00 -0.17 0.00 0.00 0.08 0.01 -0.01 0.11 -0.01 0.00 0.02 0.00 0.00 -0.02 0.03 0.01 -0.10 -0.02 0.00 -0.11 0.00 0.00 0.01 0.01 0.01 -0.08 0.00 -0.01 0.08 0.00 0.00 0.02 0.00 -0.01 0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 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